| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204928
Max Phase: Preclinical
Molecular Formula: C20H27BrN2S
Molecular Weight: 407.42
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccsc1)CC1CCN(CCc2cccc(Br)c2)CC1
Standard InChI: InChI=1S/C20H27BrN2S/c1-22(15-19-8-12-24-16-19)14-18-6-10-23(11-7-18)9-5-17-3-2-4-20(21)13-17/h2-4,8,12-13,16,18H,5-7,9-11,14-15H2,1H3
Standard InChI Key: OHFHEFLUFFJYAM-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella typhimurium 15756 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 407.42 | Molecular Weight (Monoisotopic): 406.1078 | AlogP: 4.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.17 | CX LogP: 4.96 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -2.22 |
References
| 1. Woolard KJ, Sandala JL, Melander RJ, Gunn JS, Melander C.. (2022) Development of small molecules that work cooperatively with ciprofloxacin to clear salmonella biofilms in a chronic gallbladder carriage model., 232 [PMID:35219950] [10.1016/j.ejmech.2022.114203] |
Source
Source(1):